3-[(4-fluorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 21778
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(Nc1ccc(F)cc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CCC(=O)O
• InChI: InChI=1S/C10H10FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: NAPJELQHRKGMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)carbamoyl]propanoic acid
• Synonyms: 4-(4-Fluoroanilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00029842
• PubChem SID: 160985085
• PubChem CID: 306911

CALCULATED PROPERTIES

• Acid pKa: 3.86186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46395552
• LogD (pH = 7.4): -2.054357
• Log P: 1.1785209
• Molar Refractivity: 52.0307 cm^3
• Polarizability: 19.19722 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false